/GSH GSH-H_cc_215_OptFreq

Title:	/GSH GSH-H_cc_215_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303292
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_215_OptFreq
N	-1.729691	-0.005366	-2.819466
H	-1.575505	-0.007472	-3.818991
C	-2.218730	1.251481	-2.310641
H	-3.077479	1.567497	-2.907000
C	-1.126952	2.328498	-2.352871
O	0.026992	2.061261	-2.558220
C	-0.822287	-0.811045	-2.199487
C	-0.836002	-1.034882	-0.674132
O	0.045176	-1.375409	-2.856268
N	-0.057597	0.012653	-0.028723
H	-0.287458	-1.968320	-0.565850
C	-2.202165	-1.234117	-0.024667
H	-0.460732	0.938398	-0.008245
H	-2.058699	-1.495331	1.022828
H	-2.808922	-0.329722	-0.035329
O	-1.510375	3.581402	-2.118625
H	-2.464350	3.662999	-2.007950
H	-2.573147	1.162817	-1.283714
S	-3.176368	-2.501928	-0.867967
H	-2.549009	-3.558680	-0.339285
C	1.311232	0.069461	-0.011599
O	1.880587	1.150225	-0.004807
C	2.125205	-1.210156	0.035331
H	2.886895	-1.008321	0.790025
H	1.540517	-2.062017	0.379624
C	2.819524	-1.578819	-1.288480
H	2.129372	-2.106487	-1.948360
H	3.636497	-2.261974	-1.061376
C	3.412657	-0.390978	-2.047855
H	3.920642	0.289261	-1.361217
N	2.356958	0.402914	-2.755017
H	2.756662	0.755372	-3.631698
H	1.546407	-0.188814	-2.995427
C	4.411725	-0.791233	-3.129825
O	4.342238	-0.372883	-4.256398
O	5.354489	-1.601086	-2.667704
H	5.982112	-1.790180	-3.380221
H	2.008032	1.176480	-2.182098

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.441432
N1	C7	1.362672
N1	H2	1.011350
C3	C5	1.534186
C3	H4	1.092227
C3	H18	1.089978
C5	O16	1.331034
C5	O6	1.202152
C7	C8	1.541752
C7	O9	1.225708
C8	C12	1.525746
C8	N10	1.455952
C8	H11	1.088086
N10	C21	1.370114
N10	H13	1.009921
C12	S19	1.807642
C12	H15	1.089127
C12	H14	1.089064
O16	H17	0.963834
S19	H20	1.337837
C21	C23	1.517292
C21	O22	1.221582
C23	C26	1.539632
C23	H24	1.091088
C23	H25	1.089066
C26	C29	1.529517
C26	H27	1.090956
C26	H28	1.088909
C29	C34	1.526106
C29	N31	1.498280
C29	H30	1.091900
N31	H33	1.031955
N31	H32	1.025943
N31	H38	1.023909
C34	O36	1.325980
C34	O35	1.203749
O36	H37	0.968167

Total SCF energy

	Value	Units
Total Energy	-1406.22488199	Eh
Nuclear Repulsion	1896.61737751	Eh
Electronic Energy	-3302.84225950	Eh
One Electron Energy	-5676.34166897	Eh
Two Electron Energy	2373.49940947	Eh
Potential Energy	-2806.88851531	Eh
Kinetic Energy	1400.66363332	Eh
Virial Ratio	2.00397044
Dispersion correction	-0.083313067	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50970	0.26642	-0.24327
y	-2.93775	3.06990	0.13215
z	5.25034	-5.21697	0.03336
μ [Debye]			0.70878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22488199	Eh
Final Single Point Energy	-1406.3133012
Nuclear Repulsion	1896.61737751	Eh
Zero point vibrational energy	0.31124866	Eh
Dispersion correction	-0.083313067	Eh


Total enthalpy	-1405.97764283	Eh
Final Gibbs free energy	-1406.04338216	Eh

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